FMO DATABASE

FMODB ID: GQMV1

Calculation Name: 4WKR-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q4G0J3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1568895.388711
FMO2-HF: Nuclear repulsion	1504957.07175
FMO2-HF: Total energy	-63938.316961
FMO2-MP2: Total energy	-64128.879853

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )

Summations of interaction energy for fragment #1(A:28:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.695	1.722	0.314	-0.559	-0.782	0

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	30	ARG	1	1.013	1.007	3.828	1.817	2.466	-0.006	-0.293	-0.350	0.001
4	A	31	VAL	0	0.042	0.024	7.009	0.272	0.272	0.000	0.000	0.000	0.000
5	A	32	LYS	1	0.979	0.994	2.702	-2.320	-1.942	0.320	-0.266	-0.432	-0.001
6	A	33	GLN	0	0.000	0.002	6.049	0.505	0.505	0.000	0.000	0.000	0.000
7	A	34	VAL	0	0.039	0.025	7.468	0.052	0.052	0.000	0.000	0.000	0.000
8	A	35	LEU	0	-0.011	-0.022	9.400	0.055	0.055	0.000	0.000	0.000	0.000
9	A	36	ALA	0	0.014	0.008	8.644	0.046	0.046	0.000	0.000	0.000	0.000
10	A	37	ASP	-1	-0.839	-0.930	10.632	0.134	0.134	0.000	0.000	0.000	0.000
11	A	38	ILE	0	-0.035	-0.008	13.219	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	39	ALA	0	0.033	0.011	13.978	0.005	0.005	0.000	0.000	0.000	0.000
13	A	40	LYS	1	0.908	0.961	13.016	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	41	GLN	0	-0.028	-0.006	16.433	0.002	0.002	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.005	-0.016	18.811	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	43	ASP	-1	-0.844	-0.929	18.666	0.090	0.090	0.000	0.000	0.000	0.000
17	A	44	PHE	0	-0.062	-0.023	20.730	0.003	0.003	0.000	0.000	0.000	0.000
18	A	45	TRP	0	-0.039	-0.042	22.268	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	46	PHE	0	0.030	0.010	24.575	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	47	GLY	0	0.031	0.030	24.984	0.001	0.001	0.000	0.000	0.000	0.000
21	A	48	ASP	-1	-0.862	-0.956	25.750	0.055	0.055	0.000	0.000	0.000	0.000
22	A	49	ALA	0	0.030	0.022	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	50	ASN	0	-0.008	-0.015	27.080	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	51	LEU	0	-0.020	0.003	28.950	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	52	HIS	0	0.038	0.017	30.996	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	53	LYS	1	0.808	0.931	31.395	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	54	ASP	-1	-0.867	-0.954	31.411	0.010	0.010	0.000	0.000	0.000	0.000
28	A	55	ARG	1	0.955	0.988	33.531	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	56	PHE	0	0.053	0.028	31.891	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	57	LEU	0	0.023	0.015	27.877	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	58	ARG	1	0.898	0.943	32.430	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	59	GLU	-1	-0.911	-0.953	34.706	0.005	0.005	0.000	0.000	0.000	0.000
33	A	60	GLN	0	-0.065	-0.042	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	61	ILE	0	-0.030	-0.011	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.939	-0.959	34.601	0.013	0.013	0.000	0.000	0.000	0.000
36	A	63	LYS	1	0.820	0.917	38.182	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	64	SER	0	-0.022	-0.016	36.245	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	65	ARG	1	0.934	0.979	38.359	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	66	ASP	-1	-0.891	-0.947	35.722	0.000	0.000	0.000	0.000	0.000	0.000
40	A	67	GLY	0	-0.030	-0.023	33.552	0.002	0.002	0.000	0.000	0.000	0.000
41	A	68	TYR	0	0.103	0.065	28.993	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	69	VAL	0	-0.048	-0.030	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	70	ASP	-1	-0.794	-0.880	28.755	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	71	ILE	0	0.011	-0.004	22.702	0.001	0.001	0.000	0.000	0.000	0.000
45	A	72	SER	0	-0.048	-0.056	25.674	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	73	LEU	0	-0.011	0.010	28.292	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	74	LEU	0	0.037	0.051	22.745	0.000	0.000	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.033	0.002	23.470	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	76	SER	0	-0.060	-0.070	25.088	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	77	PHE	0	0.025	0.012	25.188	0.002	0.002	0.000	0.000	0.000	0.000
51	A	78	ASN	0	0.008	-0.020	25.039	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	79	LYS	1	0.949	0.969	20.832	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	80	MET	0	0.037	0.049	20.074	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	81	LYS	1	0.915	0.962	20.297	0.025	0.025	0.000	0.000	0.000	0.000
55	A	82	LYS	1	0.904	0.962	19.372	0.018	0.018	0.000	0.000	0.000	0.000
56	A	83	LEU	0	-0.035	0.001	14.489	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	84	THR	0	-0.019	-0.021	16.465	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	85	THR	0	0.025	0.002	18.793	0.012	0.012	0.000	0.000	0.000	0.000
59	A	86	ASP	-1	-0.787	-0.871	19.350	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	87	GLY	0	0.058	0.017	20.198	0.001	0.001	0.000	0.000	0.000	0.000
61	A	88	LYS	1	0.926	0.935	20.806	0.127	0.127	0.000	0.000	0.000	0.000
62	A	89	LEU	0	-0.055	-0.027	13.833	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	90	ILE	0	0.022	0.006	16.327	0.005	0.005	0.000	0.000	0.000	0.000
64	A	91	ALA	0	0.039	0.023	18.217	0.015	0.015	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.899	0.943	12.357	0.251	0.251	0.000	0.000	0.000	0.000
66	A	93	ALA	0	-0.052	-0.026	13.926	0.012	0.012	0.000	0.000	0.000	0.000
67	A	94	LEU	0	0.016	0.018	14.925	0.031	0.031	0.000	0.000	0.000	0.000
68	A	95	ARG	1	0.916	0.979	16.431	0.032	0.032	0.000	0.000	0.000	0.000
69	A	96	SER	0	-0.020	-0.011	14.702	0.010	0.010	0.000	0.000	0.000	0.000
70	A	97	SER	0	0.007	-0.012	16.246	0.009	0.009	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.003	0.001	18.851	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	99	VAL	0	-0.031	-0.003	21.542	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	100	VAL	0	-0.024	-0.027	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	101	GLU	-1	-0.922	-0.962	22.937	0.026	0.026	0.000	0.000	0.000	0.000
75	A	102	LEU	0	0.000	-0.034	21.277	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	103	ASP	-1	-0.889	-0.923	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	104	LEU	0	-0.043	-0.001	27.500	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	105	GLU	-1	-0.876	-0.967	27.914	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.094	-0.025	24.096	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	107	THR	0	-0.005	-0.005	24.642	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	108	ARG	1	0.958	0.982	27.115	0.012	0.012	0.000	0.000	0.000	0.000
82	A	109	ILE	0	-0.005	0.006	23.209	0.001	0.001	0.000	0.000	0.000	0.000
83	A	110	ARG	1	0.898	0.956	26.621	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	111	ARG	1	0.932	0.952	26.972	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.859	0.982	22.764	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.974	0.968	28.298	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	114	PRO	0	-0.012	-0.001	30.375	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	115	LEU	0	-0.031	-0.011	31.349	0.004	0.004	0.000	0.000	0.000	0.000
89	A	116	GLY	0	0.043	0.021	34.022	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	117	GLU	-1	-0.931	-0.968	37.324	0.030	0.030	0.000	0.000	0.000	0.000
91	A	118	ARG	1	0.828	0.903	35.934	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	119	PRO	0	-0.006	-0.005	34.038	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	120	LYS	1	0.914	0.947	37.357	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	121	ASP	-1	-0.846	-0.929	35.346	0.050	0.050	0.000	0.000	0.000	0.000
95	A	122	GLU	-1	-0.821	-0.893	34.358	0.040	0.040	0.000	0.000	0.000	0.000
96	A	123	ASP	-1	-0.881	-0.948	35.696	0.037	0.037	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.970	-0.979	38.016	0.046	0.046	0.000	0.000	0.000	0.000
98	A	125	ARG	1	0.793	0.889	30.184	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	126	THR	0	-0.123	-0.057	32.937	0.003	0.003	0.000	0.000	0.000	0.000
100	A	127	VAL	0	0.060	0.037	32.918	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	128	TYR	0	-0.027	-0.008	34.262	0.000	0.000	0.000	0.000	0.000	0.000
102	A	129	VAL	0	0.001	-0.011	31.815	0.002	0.002	0.000	0.000	0.000	0.000
103	A	130	GLU	-1	-0.908	-0.956	35.267	0.025	0.025	0.000	0.000	0.000	0.000
104	A	131	LEU	0	-0.084	-0.031	31.238	0.002	0.002	0.000	0.000	0.000	0.000
105	A	132	LEU	0	0.020	0.022	30.240	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	133	PRO	0	-0.007	-0.017	32.687	0.000	0.000	0.000	0.000	0.000	0.000
107	A	134	LYS	1	1.036	1.021	31.504	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	135	ASN	0	-0.023	-0.031	29.690	0.000	0.000	0.000	0.000	0.000	0.000
109	A	136	VAL	0	0.004	-0.002	27.992	0.003	0.003	0.000	0.000	0.000	0.000
110	A	137	ASN	0	-0.024	-0.022	24.088	0.011	0.011	0.000	0.000	0.000	0.000
111	A	138	HIS	0	0.052	0.004	23.578	0.003	0.003	0.000	0.000	0.000	0.000
112	A	139	SER	0	0.006	0.000	19.363	0.004	0.004	0.000	0.000	0.000	0.000
113	A	140	TRP	0	-0.013	0.012	21.460	0.012	0.012	0.000	0.000	0.000	0.000
114	A	141	ILE	0	0.036	0.009	24.110	0.007	0.007	0.000	0.000	0.000	0.000
115	A	142	GLU	-1	-0.945	-0.970	18.918	0.136	0.136	0.000	0.000	0.000	0.000
116	A	143	ARG	1	0.962	0.998	19.939	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	144	VAL	0	-0.087	-0.054	21.524	0.010	0.010	0.000	0.000	0.000	0.000
118	A	145	PHE	0	0.065	0.015	25.029	0.001	0.001	0.000	0.000	0.000	0.000
119	A	146	GLY	0	0.041	0.045	21.636	0.001	0.001	0.000	0.000	0.000	0.000
120	A	147	LYS	1	0.869	0.925	22.663	-0.100	-0.100	0.000	0.000	0.000	0.000
121	A	148	CYS	0	-0.015	0.016	23.959	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	149	GLY	0	0.008	0.004	24.745	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	150	ASN	0	-0.028	-0.010	20.633	0.018	0.018	0.000	0.000	0.000	0.000
124	A	151	VAL	0	0.013	0.009	22.295	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	152	VAL	0	-0.028	-0.002	23.269	0.004	0.004	0.000	0.000	0.000	0.000
126	A	153	TYR	0	-0.002	-0.020	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	154	ILE	0	0.012	0.019	24.672	0.001	0.001	0.000	0.000	0.000	0.000
128	A	155	SER	0	-0.036	-0.016	28.319	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	156	ILE	0	0.042	0.026	28.054	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	PRO	0	-0.035	-0.009	32.372	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	158	HIS	0	0.029	0.000	33.805	0.001	0.001	0.000	0.000	0.000	0.000
132	A	159	TYR	0	-0.034	-0.017	37.264	0.001	0.001	0.000	0.000	0.000	0.000
133	A	160	LYS	1	1.018	1.014	40.468	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	161	SER	0	-0.063	-0.034	42.170	0.000	0.000	0.000	0.000	0.000	0.000
135	A	162	THR	0	0.016	-0.004	42.228	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	163	GLY	0	0.066	0.065	38.060	0.002	0.002	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.897	-0.966	37.423	0.004	0.004	0.000	0.000	0.000	0.000
138	A	165	PRO	0	-0.070	-0.042	34.812	0.001	0.001	0.000	0.000	0.000	0.000
139	A	166	LYS	1	0.909	0.955	36.908	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	167	GLY	0	0.022	0.026	37.078	0.001	0.001	0.000	0.000	0.000	0.000
141	A	168	PHE	0	0.026	0.026	35.881	0.001	0.001	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.041	-0.033	31.407	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	170	PHE	0	0.012	0.008	32.699	0.000	0.000	0.000	0.000	0.000	0.000
144	A	171	VAL	0	-0.027	-0.026	27.855	0.000	0.000	0.000	0.000	0.000	0.000
145	A	172	GLU	-1	-0.845	-0.930	29.495	0.056	0.056	0.000	0.000	0.000	0.000
146	A	173	PHE	0	0.029	0.010	26.749	0.006	0.006	0.000	0.000	0.000	0.000
147	A	174	GLU	-1	-0.867	-0.935	26.571	0.068	0.068	0.000	0.000	0.000	0.000
148	A	175	THR	0	-0.045	-0.023	28.635	0.005	0.005	0.000	0.000	0.000	0.000
149	A	176	LYS	1	0.983	0.970	31.260	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.816	-0.906	32.212	0.067	0.067	0.000	0.000	0.000	0.000
151	A	178	GLN	0	-0.098	-0.057	26.740	0.005	0.005	0.000	0.000	0.000	0.000
152	A	179	ALA	0	0.038	0.044	30.482	0.001	0.001	0.000	0.000	0.000	0.000
153	A	180	ALA	0	0.049	0.014	32.819	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	181	LYS	1	0.932	0.973	28.199	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	182	ALA	0	0.003	-0.001	30.553	0.003	0.003	0.000	0.000	0.000	0.000
156	A	183	ILE	0	-0.042	-0.024	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	184	GLU	-1	-0.921	-0.939	34.179	0.068	0.068	0.000	0.000	0.000	0.000
158	A	185	PHE	0	-0.029	-0.037	30.587	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	186	LEU	0	-0.056	-0.006	33.730	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	187	ASN	0	-0.016	-0.017	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	188	ASN	0	0.016	0.010	34.351	0.001	0.001	0.000	0.000	0.000	0.000
162	A	189	PRO	0	-0.054	-0.024	33.469	0.001	0.001	0.000	0.000	0.000	0.000
163	A	190	NME	0	-0.023	0.001	33.481	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )